File PM6MethodWrapper.h¶
- Copyright
This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.
See LICENSE.txt for details.
-
namespace
Scine -
namespace
Sparrow -
class
PM6MethodWrapper: public Utils::CloneInterface<PM6MethodWrapper, NDDOMethodWrapper> - #include <PM6MethodWrapper.h>
A method wrapper running PM6 calculations.
Public Functions
-
PM6MethodWrapper() Default Constructor.
-
PM6MethodWrapper(const PM6MethodWrapper &rhs)¶
-
PM6MethodWrapper &
operator=(const PM6MethodWrapper &rhs)¶
-
PM6MethodWrapper(PM6MethodWrapper &&rhs)¶
-
PM6MethodWrapper &
operator=(PM6MethodWrapper &&rhs)¶
-
~PM6MethodWrapper() Default Destructor.
-
std::string
name() const Getter for the name of the method.
- Return
Returns the name of the method.
-
void
applySettings() Function to apply the settings to the underlying method.
Public Static Attributes
-
constexpr const char *
model= "PM6"¶
Private Functions
-
bool
successfulCalculation() const¶
-
Eigen::MatrixXd
getOneElectronMatrix() const¶
-
Utils::SpinAdaptedMatrix
getTwoElectronMatrix() const¶
-
Utils::DensityMatrix
getDensityMatrixGuess() const¶
-
void
initialize()¶ Initializes a method with the parameter file present in the settings.
-
Utils::LcaoMethod &
getLcaoMethod()¶ Returns the underlying method.
-
const Utils::LcaoMethod &
getLcaoMethod() const¶
-
void
calculateImpl(Utils::derivativeType requiredDerivative)¶
-
-
class
-
namespace